25,27,52,54-Tetranitro-2,23,29,50-tetraoxaundecacyclo[49.3.1.124,28.03,12.06,11.013,22.014,19.030,39.033,38.040,49.041,46]hexapentaconta-1(55),3(12),4,6,8,10,13(22),14,16,18,20,24(56),25,27,30(39),31,33,35,37,40(49),41,43,45,47,51,53-hexacosaene | 1286189-90-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 25,27,52,54-Tetranitro-2,23,29,50-tetraoxaundecacyclo[49.3.1.124,28.03,12.06,11.013,22.014,19.030,39.033,38.040,49.041,46]hexapentaconta-1(55),3(12),4,6,8,10,13(22),14,16,18,20,24(56),25,27,30(39),31,33,35,37,40(49),41,43,45,47,51,53-hexacosaene
• 英文别名: 25,27,52,54-tetranitro-2,23,29,50-tetraoxaundecacyclo[49.3.1.124,28.03,12.06,11.013,22.014,19.030,39.033,38.040,49.041,46]hexapentaconta-1(55),3(12),4,6,8,10,13(22),14,16,18,20,24(56),25,27,30(39),31,33,35,37,40(49),41,43,45,47,51,53-hexacosaene
• CAS: 1286189-90-9；1286189-92-1
• 化学式: C₅₂H₂₈N₄O₁₂
• 分子量: 900.814
• InChiKey: KYKIZXVXSKSFSV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.7
• 重原子数：
  68
• 可旋转键数：
  0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  236
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  1,5-二氟-2,4-二硝基苯 、 S-1,1'-联-2-萘酚 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 25,27,52,54-Tetranitro-2,23,29,50-tetraoxaundecacyclo[49.3.1.124,28.03,12.06,11.013,22.014,19.030,39.033,38.040,49.041,46]hexapentaconta-1(55),3(12),4,6,8,10,13(22),14,16,18,20,24(56),25,27,30(39),31,33,35,37,40(49),41,43,45,47,51,53-hexacosaene
  参考文献：
  名称：

  Synthesis of BINOL-containing oxacalix[4]arenes

  摘要：

  Unprecedented chiral oxacalixarenes were obtained from the reaction of (+/-)-1,1'-binaphthy1-2,2'-diol (BINOL) with 1,5-difluoro-2,4-dinitrobenzene. Structural elucidation of Cm-symmetric meso (R,S)-oxacalix[4]arene and D-2-symmetric racemic (as well as enantiopure) (R,R)- and (S,S)-oxacalix[4]arene was carried out by means of 1D and 2D NMR spectroscopy, ESI-MS, X-ray diffractometry, and circular dichroism spectroscopy. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.01.061

文献信息

• Synthesis of BINOL-containing oxacalix[4]arenes
  作者：Calogero Capici、Giuseppe Gattuso、Anna Notti、Melchiorre F. Parisi、Giuseppe Bruno、Francesco Nicolò、Sebastiano Pappalardo

  DOI：10.1016/j.tetlet.2011.01.061

  日期：2011.3

  Unprecedented chiral oxacalixarenes were obtained from the reaction of (+/-)-1,1'-binaphthy1-2,2'-diol (BINOL) with 1,5-difluoro-2,4-dinitrobenzene. Structural elucidation of Cm-symmetric meso (R,S)-oxacalix[4]arene and D-2-symmetric racemic (as well as enantiopure) (R,R)- and (S,S)-oxacalix[4]arene was carried out by means of 1D and 2D NMR spectroscopy, ESI-MS, X-ray diffractometry, and circular dichroism spectroscopy. (C) 2011 Elsevier Ltd. All rights reserved.